ArticleAngewandte Chemie (International ed. in English)2022
Relating Conformational Equilibria to Conformer-Specific Lipophilicities: New Opportunities in Drug Discovery.
Article in Angewandte Chemie (International ed. in English), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed.
- Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.Journal of chemical information and modeling · 2026Article
- Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph.Computational and structural biotechnology journal · 2024Article
- Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings.Journal of chemical information and modeling · 2024Article
- Species-specific lipophilicities of fluorinated diketones in complex equilibria systems and their potential as multifaceted reversible covalent warheads.Communications chemistry · 2023Article
- Relating Conformational Equilibria to Conformer-Specific Lipophilicities: New Opportunities in Drug Discovery.Angewandte Chemie (International ed. in English) · 2022Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
Efficient drug discovery is based on a concerted effort in optimizing bioactivity and compound properties such as lipophilicity, and is guided by efficiency metrics that reflect both aspects. While conformation-activity relationships and ligand conformational control are known strategies to improve bioactivity, the use of conformer-specific lipophilicities (logp) is much less explored. Here we show how conformer-specific logp values can be obtained from knowledge of the macroscopic logP value, and of the equilibrium constants between the individual species in water and in octanol. This is illustrated with fluorinated amide rotamers, with integration of rotamer
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.